Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | AM1 | 1.9736 1 |
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PM3 | 1.7967 2 |
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PM6 | 1.7256 3 |
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composite | G2 | 1.8363 3 |
G3 | 1.8469 3 |
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G3B3 | 1.8328 3 |
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G4 | 1.8263 3 |
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CBS-Q | 1.8328 3 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 1.8651 3 |
1.8676 3 |
1.8728 3 |
1.8898 3 |
1.8697 1 |
1.8460 3 |
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ROHF | 1.7665 1 |
1.7703 1 |
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density functional | LSDA | 1.7867 1 |
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BLYP | 1.8244 1 |
1.8234 1 |
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B1B95 | 1.7944 1 |
1.7951 1 |
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B3LYP | 1.8497 3 |
1.8504 3 |
1.8534 3 |
1.8668 3 |
1.8035 1 |
1.8289 3 |
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B3LYPultrafine | 1.8035 1 |
1.8041 1 |
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B3PW91 | 1.7974 1 |
1.7979 1 |
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mPW1PW91 | 1.7940 1 |
1.7954 1 |
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M06-2X | 1.8158 1 |
1.8131 1 |
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PBEPBE | 1.8121 1 |
1.8898 2 |
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PBEPBEultrafine | 1.8121 1 |
1.8123 1 |
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PBE1PBE | 1.7941 1 |
1.7957 1 |
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HSEh1PBE | 1.7951 1 |
1.7966 1 |
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TPSSh | 1.7994 1 |
1.7999 1 |
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wB97X-D | 1.8294 1 |
1.8295 1 |
1.8401 1 |
1.8497 1 |
1.7930 1 |
1.7946 1 |
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B97D3 | 1.8169 1 |
1.8160 1 |
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Moller Plesset perturbation | MP2 | 1.8853 3 |
1.8856 3 |
1.8934 3 |
1.9099 3 |
1.7900 1 |
1.8268 3 |
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MP2=FULL | 1.7796 1 |
1.7938 1 |
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ROMP2 | 1.7950 1 |
1.7996 1 |
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MP3 | 1.8016 1 |
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MP3=FULL | 1.7919 1 |
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MP4 | 1.7915 1 |
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MP4=FULL | 1.7801 1 |
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B2PLYP | 1.7795 1 |
1.7822 1 |
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B2PLYP=FULL | 1.7773 1 |
1.7820 1 |
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B2PLYP=FULLultrafine | 1.7773 1 |
1.7820 1 |
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Configuration interaction | CID | 1.8116 1 |
1.8179 1 |
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CISD | 1.8053 1 |
1.8124 1 |
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Quadratic configuration interaction | QCISD | 1.8003 1 |
1.8053 1 |
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QCISD(T) | 1.8017 1 |
1.8075 1 |
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QCISD(T)=FULL | 1.7938 1 |
1.8076 1 |
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Coupled Cluster | CCD | 1.8041 1 |
1.8101 1 |
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CCSD | 1.7990 1 |
1.8045 1 |
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CCSD=FULL | 1.7911 1 |
1.8042 1 |
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CCSD(T) | 1.8021 1 |
1.8086 1 |
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CCSD(T)=FULL | 1.7941 1 |
1.8075 1 |